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  1. B200 工学部/工学研究科
  2. B200a 雑誌掲載論文
  3. 学術雑誌

Free energy profiles for penetration of methane and water molecules into spherical sodium dodecyl sulfate micelles obtained using the thermodynamic integration method combined with molecular dynamics calculations

http://hdl.handle.net/2237/20840
http://hdl.handle.net/2237/20840
7e8c0e82-4fd0-4665-bece-715774fe2efe
名前 / ファイル ライセンス アクション
1_3671997.pdf 1_3671997.pdf (697.4 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2014-11-20
タイトル
タイトル Free energy profiles for penetration of methane and water molecules into spherical sodium dodecyl sulfate micelles obtained using the thermodynamic integration method combined with molecular dynamics calculations
言語 en
著者 Fujimoto, K.

× Fujimoto, K.

WEKO 54664

en Fujimoto, K.

Search repository
Yoshii, N.

× Yoshii, N.

WEKO 54665

en Yoshii, N.

Search repository
Okazaki, S.

× Okazaki, S.

WEKO 54666

en Okazaki, S.

Search repository
アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報 © 2012 American Institute of Physics
キーワード
主題Scheme Other
主題 Micelles
キーワード
主題Scheme Other
主題 Methane
キーワード
主題Scheme Other
主題 Hydrophobic interactions
キーワード
主題Scheme Other
主題 Free energy
抄録
内容記述 The free energy profiles, ΔG(r), for penetration of methane and water molecules into sodium dodecyl sulfate (SDS) micelles have been calculated as a function of distance r from the SDS micelle to the methane and water molecules, using the thermodynamic integration method combined with molecular dynamics calculations. The calculations showed that methane is about 6–12 kJ mol−1 more stable in the SDS micelle than in the water phase, and no ΔG(r) barrier is observed in the vicinity of the sulfate ions of the SDS micelle, implying that methane is easily drawn into the SDS micelle. Based on analysis of the contributions from hydrophobic groups, sulfate ions, sodium ions, and solvent water to ΔG(r), it is clear that methane in the SDS micelle is about 25 kJ mol−1 more stable than it is in the water phase because of the contribution from the solvent water itself. This can be understood by the hydrophobic effect. In contrast, methane is destabilized by 5–15 kJ mol−1 by the contribution from the hydrophobic groups of the SDS micelle because of the repulsive interactions between the methane and the crowded hydrophobic groups of the SDS. The large stabilizing effect of the solvent water is higher than the repulsion by the hydrophobic groups, driving methane to become solubilized into the SDS micelle. A good correlation was found between the distribution of cavities and the distribution of methane molecules in the micelle. The methane may move about in the SDS micelle by diffusing between cavities. In contrast, with respect to the water, ΔG(r) has a large positive value of 24–35 kJ mol−1, so water is not stabilized in the micelle. Analysis showed that the contributions change in complex ways as a function of r and cancel each other out. Reference calculations of the mean forces on a penetrating water molecule into a dodecane droplet clearly showed the same free energy behavior. The common feature is that water is less stable in the hydrophobic core than in the water phase because of the energetic disadvantage of breaking hydrogen bonds formed in the water phase. The difference between the behaviors of the SDS micelles and the dodecane droplets is found just at the interface; this is caused by the strong surface dipole moment formed by sulfate ions and sodium ions in the SDS micelles.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 AIP Publishing
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1063/1.3671997
ISSN
収録物識別子タイプ PISSN
収録物識別子 0021-9606
書誌情報 en : The Journal of Chemical Physics

巻 136, p. 014511-014511, 発行日 2012-01
著者版フラグ
値 publisher
URI
識別子 http://dx.doi.org/10.1063/1.3671997
識別子タイプ DOI
URI
識別子 http://hdl.handle.net/2237/20840
識別子タイプ HDL
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